1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H10F3N3O4 — CID 11325289

IUPAC1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)8-3-1-4-9(7-8)18-13(22)19-12-10(20(23)24)5-2-6-11(12)21/h1-7,21H,(H2,18,19,22)
InChIKeyULOBWFQFTPJMGJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.96
Rot. Bonds3

About 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11325289) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11325289
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)8-3-1-4-9(7-8)18-13(22)19-12-10(20(23)24)5-2-6-11(12)21/h1-7,21H,(H2,18,19,22)
InChIKeyULOBWFQFTPJMGJ-UHFFFAOYSA-N
XLogP3.96
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 11325289) is 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ULOBWFQFTPJMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)8-3-1-4-9(7-8)18-13(22)19-12-10(20(23)24)5-2-6-11(12)21/h1-7,21H,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 341.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11325289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).